9,9-dimethyl-12-[3-(trifluoromethyl)phenyl]-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one

C25H21F3N2O — CID 140930883

About 9,9-dimethyl-12-[3-(trifluoromethyl)phenyl]-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one

9,9-dimethyl-12-[3-(trifluoromethyl)phenyl]-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one (PubChem CID 140930883) has the molecular formula C25H21F3N2O and a molecular weight of 422.45 g/mol. Its IUPAC name is 9,9-dimethyl-12-[3-(trifluoromethyl)phenyl]-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one.

Molecular Properties

• Compound Name: 9,9-dimethyl-12-[3-(trifluoromethyl)phenyl]-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
• PubChem CID: 140930883
• Molecular Formula: C25H21F3N2O
• Molecular Weight: 422.45 g/mol
• Exact Mass: 422.16
• IUPAC Name: 9,9-dimethyl-12-[3-(trifluoromethyl)phenyl]-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccc3ncccc3c1C2c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H21F3N2O/c1-24(2)12-19-23(20(31)13-24)21(14-5-3-6-15(11-14)25(26,27)28)22-16-7-4-10-29-17(16)8-9-18(22)30-19/h3-11,21,30H,12-13H2,1-2H3
• InChIKey: SACVCEDZQXCHKD-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.45
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-12-[3-(trifluoromethyl)phenyl]-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?

The IUPAC name of 9,9-dimethyl-12-[3-(trifluoromethyl)phenyl]-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one (CID 140930883) is 9,9-dimethyl-12-[3-(trifluoromethyl)phenyl]-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one.

What is the SMILES notation for 9,9-dimethyl-12-[3-(trifluoromethyl)phenyl]-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?

The canonical SMILES for 9,9-dimethyl-12-[3-(trifluoromethyl)phenyl]-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one is CC1(C)CC(=O)C2=C(C1)Nc1ccc3ncccc3c1C2c1cccc(C(F)(F)F)c1.

What is the InChIKey of 9,9-dimethyl-12-[3-(trifluoromethyl)phenyl]-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?

The InChIKey is SACVCEDZQXCHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O/c1-24(2)12-19-23(20(31)13-24)21(14-5-3-6-15(11-14)25(26,27)28)22-16-7-4-10-29-17(16)8-9-18(22)30-19/h3-11,21,30H,12-13H2,1-2H3.

What are the key properties of 9,9-dimethyl-12-[3-(trifluoromethyl)phenyl]-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?

9,9-dimethyl-12-[3-(trifluoromethyl)phenyl]-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one has a molecular weight of 422.45 g/mol, XLogP of 6.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-12-[3-(trifluoromethyl)phenyl]-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one is sourced from PubChem (CID 140930883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).